1-({[(1R,2S,3R,5Z,7E,14β,17Alpha)-1,3,25-Trihydroxy-9,10-Secocholesta-5,7,10-Trien-2-Yl]Oxy}Methyl)Cyclopropanecarbonitrile

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Formula C32H49NO4
IUPAC Name 1-[[(1s,2r,4z,6r)-4-[(2e)-2-[(1r,3as,7ar)-1-[(1r)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylene-cyclohexoxy]methyl]cyclopropanecarbonitrile
Molecular Mass 511.736 g·mol−1
Heat of Formation -682.7 ± 16.7 kJ·mol−1
Dipole Moment 5.66 ± 1.08 D
Volume 692.59 Å 3
Surface Area 554.21 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy -0.30 ± eV
Point Group Symmetry C1
InChIKey XRVHRGHHDVJYGR-IPBGMLIISA-N
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